Information card for entry 4502821

Structure parameters

• Common name: 1F, m-xylene
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-fluorophenoxy)methylbenzene, m-xylene
• Formula: C49 H53 F3 O3
• Calculated formula: C49 H53 F3 O3
• SMILES: O(c1ccc(F)cc1)Cc1c(c(c(c(c1CC)COc1ccc(F)cc1)CC)COc1ccc(F)cc1)CC.c1c(cccc1C)C.c1c(cccc1C)C
• Title of publication: Isostructurality in the Guest Free Forms and in the Clathrates of 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 169
• a: 10.4319 ± 0.0002 Å
• b: 14.501 ± 0.0004 Å
• c: 28.879 ± 0.0008 Å
• α: 81.27 ± 0.002°
• β: 80.474 ± 0.002°
• γ: 77.067 ± 0.002°
• Cell volume: 4169.05 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1683
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No